GENERAL INFO

Title: 000126909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.229192631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1259 1.4711 -3.2770 4.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8441 -86.5753 -87.6305 6.0499 3.5538 4.1792

JOB |

Energies

Energy Value Units
SCF Done: -970.229233324 Eh
Zero-point correction 0.204964 Eh
Thermal correction to Energy 0.217962 Eh
Thermal correction to Enthalpy 0.218906 Eh
Thermal correction to Gibbs Free Energy 0.164447 Eh
Sum of electronic and zero-point Energies -970.024269 Eh
Sum of electronic and thermal Energies -970.011272 Eh
Sum of electronic and thermal Enthalpies -970.010328 Eh
Sum of electronic and thermal Free Energies -970.064786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2420 1.3282 3.2608 4.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3848 -85.7961 -87.8389 -4.5356 4.4257 -3.9417

Report data Creative Commons License
This HTML file Creative Commons License